(3-aminopyrrolidin-1-yl)-(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone;ethane

C15H26ClN5O — CID 178025444

IUPAC(3-aminopyrrolidin-1-yl)-(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone;ethane
SMILESCC.CN1CCCn2nc(C(=O)N3CCC(N)C3)c(Cl)c2C1
InChIInChI=1S/C13H20ClN5O.C2H6/c1-17-4-2-5-19-10(8-17)11(14)12(16-19)13(20)18-6-3-9(15)7-18;1-2/h9H,2-8,15H2,1H3;1-2H3
InChIKeyANCCQJMZMJAPPY-UHFFFAOYSA-N
MW327.86 g/mol
LogP1.57
Rot. Bonds1

About (3-aminopyrrolidin-1-yl)-(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone;ethane

(3-aminopyrrolidin-1-yl)-(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone;ethane (PubChem CID 178025444) has the molecular formula C15H26ClN5O and a molecular weight of 327.86 g/mol. Its IUPAC name is (3-aminopyrrolidin-1-yl)-(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone;ethane.

Molecular Properties

Compound Name(3-aminopyrrolidin-1-yl)-(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone;ethane
PubChem CID178025444
Molecular FormulaC15H26ClN5O
Molecular Weight327.86 g/mol
Exact Mass327.18
IUPAC Name(3-aminopyrrolidin-1-yl)-(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone;ethane
SMILESCC.CN1CCCn2nc(C(=O)N3CCC(N)C3)c(Cl)c2C1
InChIInChI=1S/C13H20ClN5O.C2H6/c1-17-4-2-5-19-10(8-17)11(14)12(16-19)13(20)18-6-3-9(15)7-18;1-2/h9H,2-8,15H2,1H3;1-2H3
InChIKeyANCCQJMZMJAPPY-UHFFFAOYSA-N
XLogP1.57
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane
CID 176920857
(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 169145873
[(3R)-3-aminopyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone
CID 103511639
[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanone
CID 68590313
(3-aminopyrrolidin-1-yl)-(4-chlorophenyl)methanone
CID 59657899
(3-aminopyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 112708550
[(3R)-3-aminopyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone
CID 81468886
(3-aminopyrrolidin-1-yl)-(3,4-dichlorophenyl)methanone
CID 59657843
[(3S)-3-aminopyrrolidin-1-yl]-[2-(3-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride
CID 119934382
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]methanone
CID 119411305
3-chloro-2-(2,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;ethane
CID 176704347
(3-aminopyrrolidin-1-yl)-(3-methyl-2-pyridinyl)methanone;dihydrochloride
CID 119482706

Frequently Asked Questions

What is the IUPAC name of (3-aminopyrrolidin-1-yl)-(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone;ethane?
The IUPAC name of (3-aminopyrrolidin-1-yl)-(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone;ethane (CID 178025444) is (3-aminopyrrolidin-1-yl)-(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone;ethane.
What is the SMILES notation for (3-aminopyrrolidin-1-yl)-(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone;ethane?
The canonical SMILES for (3-aminopyrrolidin-1-yl)-(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone;ethane is CC.CN1CCCn2nc(C(=O)N3CCC(N)C3)c(Cl)c2C1.
What is the InChIKey of (3-aminopyrrolidin-1-yl)-(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone;ethane?
The InChIKey is ANCCQJMZMJAPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN5O.C2H6/c1-17-4-2-5-19-10(8-17)11(14)12(16-19)13(20)18-6-3-9(15)7-18;1-2/h9H,2-8,15H2,1H3;1-2H3.
What are the key properties of (3-aminopyrrolidin-1-yl)-(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone;ethane?
(3-aminopyrrolidin-1-yl)-(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone;ethane has a molecular weight of 327.86 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopyrrolidin-1-yl)-(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone;ethane is sourced from PubChem (CID 178025444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).